GENERAL INFO

Title: 000086088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -696.430529002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0851 -0.1905 -1.0235 1.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1548 -93.6516 -92.3690 -2.7035 3.6791 3.1466

JOB |

Energies

Energy Value Units
SCF Done: -696.430518004 Eh
Zero-point correction 0.344806 Eh
Thermal correction to Energy 0.362861 Eh
Thermal correction to Enthalpy 0.363805 Eh
Thermal correction to Gibbs Free Energy 0.298804 Eh
Sum of electronic and zero-point Energies -696.085712 Eh
Sum of electronic and thermal Energies -696.067657 Eh
Sum of electronic and thermal Enthalpies -696.066713 Eh
Sum of electronic and thermal Free Energies -696.131714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0748 -0.1757 1.0371 1.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1555 -93.7384 -92.2636 2.8513 3.6315 -3.1331

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